<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.08769"
                        y3="2.6284"
                        z3="0.48147"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0314"
                        y3="3.55265"
                        z3="-0.64483"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.22624"
                        y3="3.14697"
                        z3="1.83714"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.97207"
                        y3="-2.04698"
                        z3="1.47955"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.18089"
                        y3="-1.05677"
                        z3="-1.83184"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.5476"
                        y3="-1.15899"
                        z3="-0.61258"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.80264"
                        y3="-0.76468"
                        z3="0.43037"/>
                  <atom elementType="N"
                        id="a8"
                        x3="7.03878"
                        y3="-2.16611"
                        z3="-1.41116"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-6.56381"
                        y3="-2.90984"
                        z3="0.85932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.38757"
                        y3="1.52096"
                        z3="0.18645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.33194"
                        y3="1.63533"
                        z3="0.44255"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.93979"
                        y3="0.78226"
                        z3="1.23739"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.94291"
                        y3="1.32222"
                        z3="-0.7756"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.91019"
                        y3="1.38877"
                        z3="-1.10474"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.88923"
                        y3="1.17001"
                        z3="1.63863"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.49206"
                        y3="-0.25673"
                        z3="-0.29585"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.63035"
                        y3="0.0429"
                        z3="0.38878"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9832"
                        y3="-0.11234"
                        z3="1.00815"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.08351"
                        y3="0.52292"
                        z3="-0.81578"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.95416"
                        y3="0.50442"
                        z3="-1.36038"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.02923"
                        y3="0.37149"
                        z3="1.6267"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.23596"
                        y3="-1.98497"
                        z3="0.29538"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.50508"
                        y3="-1.26809"
                        z3="-0.68042"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.32679"
                        y3="-2.87383"
                        z3="-0.31573"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.76887"
                        y3="-2.07318"
                        z3="-0.35133"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.56008"
                        y3="0.91104"
                        z3="2.2575"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.5318"
                        y3="1.71501"
                        z3="-1.71264"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.50205"
                        y3="1.99504"
                        z3="-1.92339"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4308"
                        y3="1.44415"
                        z3="2.59728"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.40776"
                        y3="-0.68996"
                        z3="1.83694"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.55174"
                        y3="0.27616"
                        z3="-1.77518"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.35041"
                        y3="0.41175"
                        z3="-2.36842"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.4502"
                        y3="0.01499"
                        z3="2.56341"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.88384"
                        y3="-1.1473"
                        z3="-1.5884"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.12413"
                        y3="-1.06004"
                        z3="1.36547"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.9851"
                        y3="-3.2159"
                        z3="0.51754"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.83437"
                        y3="-3.79231"
                        z3="-0.71585"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.59957"
                        y3="-1.34827"
                        z3="-0.17571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.04908"
                        y3="-2.64604"
                        z3="-1.26663"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.71677"
                        y3="-1.51052"
                        z3="-1.02847"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.55175"
                        y3="-2.82999"
                        z3="-1.98523"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.45895"
                        y3="-3.20587"
                        z3="1.23951"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.04184"
                        y3="-3.75132"
                        z3="0.62492"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
               </bondArray>
               <formula concise="C16H18N4O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.2605999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18N4O4S/c17-9-15(21)19-11-1-5-13(6-2-11)25(23,24)14-7-3-12(4-8-14)20-16(22)10-18/h1-8,19-20H,9-10,17-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,19,21,12,14,13,15,24,25,16,17,10,11,22,23,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:43SO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s1;s10;s11;s10;s11;s6;s7;s12s16;s13s17;s14s16;s15s17;s4s6;s5s7;s8s22;s9s23;s12;s13;s14;s15;s18;s19;s20;s21;s6;s7;s24;s24;s25;s25;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32664.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000268794.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 10 11 22 23 16 22 34 17 23 35 24 40 41 25 42 43 12 14 13 15 18 26 19 27 20 28 21 29 18 20 19 21 30 31 32 33 24 25 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4581 1.4581 1.733 1.7329 1.2148 1.2147 1.4243 1.4073 1.0322 1.4241 1.4074 1.032 1.4859 1.0178 1.0166 1.4858 1.0166 1.0176 1.3982 1.3992 1.3983 1.3992 1.3934 1.0961 1.3934 1.0961 1.3919 1.0974 1.3919 1.0974 1.4072 1.4149 1.4073 1.4148 1.0958 1.0957 1.0871 1.0871 1.5341 1.5342 1.1157 1.1163 1.1164 1.1156</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 10 16 16 22 17 17 23 24 24 40 25 25 42 1 1 12 1 1 13 10 10 18 11 11 19 10 10 20 11 11 21 6 6 18 7 7 19 12 12 16 13 13 17 14 14 16 15 15 17 4 4 6 5 5 7 8 8 8 22 22 36 9 9 9 23 23 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 10 11 10 11 11 22 34 34 23 35 35 40 41 41 42 43 43 12 14 14 13 15 15 18 26 26 19 27 27 20 28 28 21 29 29 18 20 20 19 21 21 16 30 30 17 31 31 16 32 32 17 33 33 6 24 24 7 25 25 22 36 37 36 37 37 23 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.7647 107.61 108.3172 108.3179 107.6103 104.1488 126.2164 116.3905 117.2099 126.2018 116.4358 117.2132 110.4134 110.3082 107.2679 110.3142 110.4103 107.2781 120.3905 119.8441 119.7467 120.3867 119.8458 119.7499 120.748 120.042 119.2067 120.7469 120.0429 119.207 120.6416 119.8205 119.5346 120.6424 119.8207 119.534 122.6206 117.079 120.2999 122.5675 117.1211 120.3051 119.2826 120.2724 120.4428 119.2806 120.2812 120.4373 119.2594 119.8591 120.8799 119.2562 119.8622 120.8801 123.5467 120.8771 115.5224 123.5528 120.9625 115.4399 111.0042 114.4517 109.8171 107.4387 107.8087 106.0044 110.8906 109.8848 114.4587 107.815 107.4818 105.9984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">2 2 3 3 11 11 2 2 3 3 10 10 22 22 34 34 16 16 34 34 23 23 35 35 17 17 35 35 40 40 40 41 41 41 42 42 42 43 43 43 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 26 26 11 11 27 27 10 10 28 28 11 11 29 29 6 6 20 20 6 6 18 18 7 7 21 21 7 7 19 19 4 4 4 6 6 6 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">12 14 12 14 12 14 13 15 13 15 13 15 18 20 18 20 4 24 4 24 19 21 19 21 5 25 5 25 22 36 37 22 36 37 23 38 39 23 38 39 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 12 30 12 30 14 32 14 32 13 31 13 31 15 33 15 33 8 36 37 8 36 37 9 38 39 9 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">161.0627 -17.36 30.239 -148.1836 -84.0989 97.4784 30.3285 -148.1398 161.1518 -17.3165 -84.0089 97.5229 -1.5884 178.6753 -176.5058 3.758 2.143 179.4902 177.0234 -5.6294 4.9238 -175.9836 -179.662 -0.5695 -0.3529 -177.9348 -175.7353 6.6827 78.5055 -43.3129 -162.3778 -163.1057 75.0759 -43.989 162.2829 43.1863 -75.9244 -79.3139 161.5894 42.4787 179.8623 -0.806 -1.7135 177.6182 179.9968 0.6659 1.5639 -177.767 179.9117 -0.7387 -1.6185 177.7311 179.9937 0.6104 1.5157 -177.8676 0.7557 -179.7797 -178.5815 0.883 0.7934 -179.5412 -178.5616 1.1039 -0.465 179.991 178.8678 -0.6763 -0.5937 179.854 178.7914 -0.761 -179.3738 1.1626 0.3542 -179.1093 179.2446 -1.2162 -0.4982 179.0411 179.202 -0.4629 0.1375 -179.5274 -179.3503 0.1974 -0.2361 179.3116 -145.8532 -20.0252 93.8312 36.7227 162.5508 -83.5928 144.2296 -95.4356 18.438 -38.1204 82.2144 -163.912</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">226</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 92384 LenC2= 13774 LenP2D= 41765.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 294 RedAO= T EigKep= 5.00D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 226</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="123">0.00029 0.00406 0.00691 0.00729 0.00775 0.01261 0.01345 0.01373 0.01481 0.01507 0.01760 0.01765 0.01806 0.01813 0.01969 0.01976 0.02042 0.02046 0.02082 0.02085 0.02119 0.02120 0.02129 0.02137 0.02147 0.02150 0.02157 0.02170 0.02570 0.02617 0.03461 0.03599 0.03832 0.03956 0.05228 0.05314 0.06265 0.06387 0.10004 0.10034 0.10201 0.10746 0.13379 0.14020 0.14458 0.15658 0.15807 0.15983 0.15993 0.15994 0.15998 0.16000 0.16000 0.16000 0.16006 0.16025 0.16044 0.16125 0.16520 0.18558 0.20288 0.21937 0.21999 0.22016 0.22177 0.22928 0.22987 0.23067 0.23949 0.24084 0.24622 0.24918 0.24968 0.24999 0.25043 0.25194 0.26078 0.27055 0.27569 0.29140 0.31941 0.31964 0.32042 0.32183 0.32243 0.32777 0.33950 0.33969 0.33972 0.34115 0.34122 0.34157 0.34330 0.34760 0.35117 0.35152 0.40685 0.40785 0.41704 0.41806 0.41830 0.41879 0.42472 0.42943 0.44269 0.44429 0.44564 0.44697 0.44741 0.44795 0.44902 0.45135 0.45395 0.46077 0.46108 0.46873 0.47018 0.50208 0.53202 0.56931 0.92378 0.92957 0.97743</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.75617557D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00244064 0.00000284 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000209 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">3.09863 3.09872 3.57172 3.57178 2.39443 2.39444 2.66761 2.61344 1.96791 2.66753 2.61337 1.96803 2.79926 1.93430 1.93280 2.79927 1.93287 1.93387 2.65253 2.65411 2.65274 2.65430 2.66390 2.06944 2.66401 2.06943 2.65929 2.06901 2.65908 2.06899 2.69208 2.69162 2.69211 2.69153 2.06371 2.06372 2.07170 2.07170 2.92842 2.92866 2.09053 2.08898 2.08915 2.09023 2.15350 1.85675 1.86487 1.86258 1.85659 1.85005 2.25752 2.10592 1.91973 2.25769 2.10598 1.91951 2.00155 2.00695 1.95059 2.00683 2.00298 1.95128 2.07174 2.06120 2.14873 2.07375 2.05973 2.14839 2.07384 2.09674 2.11225 2.07368 2.09742 2.11174 2.05960 2.09822 2.12496 2.06002 2.09835 2.12443 2.13341 2.05386 2.09585 2.13351 2.05390 2.09570 2.08597 2.11738 2.07981 2.08626 2.11728 2.07962 2.10197 2.09072 2.09047 2.10186 2.09074 2.09055 2.21487 2.11528 1.95300 2.21495 2.11515 1.95306 1.96961 1.96945 1.93667 1.86415 1.86212 1.85449 1.97043 1.93986 1.96596 1.86117 1.86490 1.85414 2.73798 -0.34639 0.40956 -2.67481 -1.56442 1.63439 0.40372 -2.68456 2.73361 -0.35468 -1.57145 1.62345 0.02339 -3.13134 -3.11122 0.01724 0.00445 3.13693 3.13965 -0.01105 0.02386 -3.13068 -3.12037 0.00828 0.00448 -3.12939 -3.13470 0.01462 1.84130 -0.27399 -2.35300 -2.14450 2.02340 -0.05561 2.10372 0.01324 -2.06519 -1.87970 2.31301 0.23458 -3.11188 0.00119 -0.03056 3.08252 3.11009 -0.00150 0.02842 -3.08317 -3.11673 -0.00318 -0.03132 3.08224 3.11533 0.00321 0.02949 -3.08263 0.01064 -3.13920 -3.10217 0.03117 0.01015 -3.13852 -3.10316 0.03136 -0.00668 -3.14053 3.10443 -0.02942 -0.00680 -3.14002 3.10486 -0.02836 3.13792 0.00439 0.00976 -3.12376 -3.14056 -0.00671 -0.01180 3.12205 3.13951 0.00483 0.01116 -3.12351 3.14135 -0.00862 -0.01289 3.12032 -3.06764 -0.89359 1.08418 0.08247 2.25652 -2.04889 3.08104 -1.06693 0.91035 -0.06777 2.06744 -2.23847</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="216">-0.00007 -0.00004 0.00027 0.00032 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00011 0.00018 0.00007 -0.00020 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00010 -0.00003 0.00001 -0.00004 0.00016 0.00008 0.00001 -0.00003 0.00002 0.00015 -0.00018 0.00004 0.00000 0.00009 -0.00008 -0.00002 0.00013 -0.00011 -0.00002 -0.00009 0.00011 -0.00002 -0.00012 0.00014 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00009 -0.00002 -0.00007 0.00009 -0.00019 0.00012 -0.00004 0.00006 -0.00005 -0.00010 0.00050 -0.00047 0.00013 -0.00003 -0.00002 0.00210 0.00214 0.00209 0.00212 0.00228 0.00231 0.00155 0.00153 0.00158 0.00157 0.00158 0.00157 0.00011 0.00004 0.00014 0.00007 0.00002 0.00000 -0.00002 -0.00003 -0.00131 -0.00116 -0.00106 -0.00090 0.00033 -0.00022 0.00009 -0.00046 0.00123 0.00135 0.00147 0.00132 0.00144 0.00155 -0.00405 -0.00449 -0.00450 -0.00379 -0.00424 -0.00425 0.00002 0.00004 -0.00002 0.00000 -0.00016 -0.00016 -0.00012 -0.00013 -0.00002 0.00001 -0.00001 0.00002 0.00005 0.00004 0.00003 0.00002 0.00012 0.00009 0.00009 0.00007 -0.00004 -0.00020 -0.00008 -0.00023 0.00016 0.00007 0.00016 0.00007 0.00001 0.00004 0.00001 0.00005 -0.00015 -0.00012 -0.00008 -0.00005 0.00000 0.00010 -0.00007 0.00003 0.00024 0.00039 0.00008 0.00024 -0.00021 -0.00025 -0.00006 -0.00010 -0.00065 -0.00085 -0.00090 -0.00063 -0.00083 -0.00088 0.00156 0.00221 0.00224 0.00207 0.00273 0.00275</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="216">3.09856 3.09868 3.57199 3.57209 2.39439 2.39441 2.66762 2.61344 1.96792 2.66753 2.61337 1.96804 2.79929 1.93428 1.93280 2.79928 1.93286 1.93383 2.65252 2.65409 2.65270 2.65431 2.66390 2.06944 2.66403 2.06943 2.65930 2.06902 2.65906 2.06900 2.69209 2.69162 2.69210 2.69154 2.06371 2.06373 2.07170 2.07170 2.92850 2.92864 2.09053 2.08899 2.08917 2.09021 2.15353 1.85664 1.86505 1.86265 1.85639 1.85008 2.25752 2.10596 1.91969 2.25769 2.10595 1.91954 2.00164 2.00693 1.95060 2.00679 2.00314 1.95136 2.07174 2.06117 2.14875 2.07390 2.05955 2.14843 2.07383 2.09683 2.11216 2.07366 2.09755 2.11163 2.05958 2.09813 2.12507 2.05999 2.09823 2.12457 2.13340 2.05386 2.09584 2.13350 2.05389 2.09572 2.08596 2.11734 2.07985 2.08625 2.11727 2.07964 2.10198 2.09071 2.09046 2.10186 2.09075 2.09055 2.21489 2.11521 1.95305 2.21504 2.11513 1.95299 1.96971 1.96926 1.93679 1.86412 1.86218 1.85444 1.97032 1.94037 1.96549 1.86130 1.86488 1.85412 2.74008 -0.34426 0.41166 -2.67269 -1.56214 1.63670 0.40527 -2.68303 2.73519 -0.35311 -1.56986 1.62502 0.02349 -3.13130 -3.11108 0.01732 0.00447 3.13693 3.13964 -0.01109 0.02255 -3.13184 -3.12143 0.00738 0.00481 -3.12961 -3.13461 0.01416 1.84253 -0.27264 -2.35154 -2.14318 2.02484 -0.05406 2.09968 0.00875 -2.06969 -1.88349 2.30877 0.23033 -3.11187 0.00123 -0.03058 3.08252 3.10993 -0.00167 0.02830 -3.08330 -3.11675 -0.00317 -0.03132 3.08225 3.11538 0.00325 0.02952 -3.08261 0.01076 -3.13911 -3.10208 0.03124 0.01011 -3.13872 -3.10324 0.03112 -0.00652 -3.14046 3.10459 -0.02935 -0.00679 -3.13997 3.10487 -0.02831 3.13777 0.00427 0.00968 -3.12381 -3.14056 -0.00661 -0.01187 3.12208 3.13974 0.00523 0.01124 -3.12328 3.14114 -0.00887 -0.01295 3.12023 -3.06828 -0.89444 1.08328 0.08184 2.25568 -2.04978 3.08260 -1.06472 0.91258 -0.06570 2.07016 -2.23572</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000031 0.000009 0.009742 0.002441</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.980089e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 10 11 22 23 16 22 34 17 23 35 24 40 41 25 42 43 12 14 13 15 18 26 19 27 20 28 21 29 18 20 19 21 30 31 32 33 24 25 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.6397 1.6398 1.8901 1.8901 1.2671 1.2671 1.4116 1.383 1.0414 1.4116 1.3829 1.0414 1.4813 1.0236 1.0228 1.4813 1.0228 1.0234 1.4037 1.4045 1.4038 1.4046 1.4097 1.0951 1.4097 1.0951 1.4072 1.0949 1.4071 1.0949 1.4246 1.4243 1.4246 1.4243 1.0921 1.0921 1.0963 1.0963 1.5497 1.5498 1.1063 1.1054 1.1055 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 10 16 16 22 17 17 23 24 24 40 25 25 42 1 1 12 1 1 13 10 10 18 11 11 19 10 10 20 11 11 21 6 6 18 7 7 19 12 12 16 13 13 17 14 14 16 15 15 17 4 4 6 5 5 7 8 8 8 22 22 36 9 9 9 23 23 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 10 11 10 11 11 22 34 34 23 35 35 40 41 41 42 43 43 12 14 14 13 15 15 18 26 26 19 27 27 20 28 28 21 29 29 18 20 20 19 21 21 16 30 30 17 31 31 16 32 32 17 33 33 6 24 24 7 25 25 22 36 37 36 37 37 23 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">123.3862 106.3839 106.849 106.7181 106.3748 106.0001 129.3465 120.6601 109.9924 129.3562 120.6636 109.98 114.6802 114.99 111.7606 114.9826 114.7621 111.7998 118.7019 118.0982 123.1133 118.8173 118.0139 123.0936 118.822 120.1345 121.0229 118.8131 120.1732 120.9937 118.0066 120.219 121.7513 118.0304 120.2264 121.7209 122.2351 117.6774 120.0832 122.2411 117.6798 120.075 119.517 121.3169 119.1645 119.5341 121.3111 119.1536 120.434 119.7892 119.7753 120.4279 119.7906 119.7798 126.903 121.1966 111.8984 126.9073 121.189 111.9022 112.8505 112.841 110.963 106.808 106.6916 106.2545 112.8971 111.146 112.6411 106.6373 106.851 106.2342</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">2 2 3 3 11 11 2 2 3 3 10 10 22 22 34 34 16 16 34 34 23 23 35 35 17 17 35 35 40 40 40 41 41 41 42 42 42 43 43 43 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 26 26 11 11 27 27 10 10 28 28 11 11 29 29 6 6 20 20 6 6 18 18 7 7 21 21 7 7 19 19 4 4 4 6 6 6 5 5 5 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">12 14 12 14 12 14 13 15 13 15 13 15 18 20 18 20 4 24 4 24 19 21 19 21 5 25 5 25 22 36 37 22 36 37 23 38 39 23 38 39 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 12 30 12 30 14 32 14 32 13 31 13 31 15 33 15 33 8 36 37 8 36 37 9 38 39 9 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">156.8746 -19.8468 23.4662 -153.2552 -89.6346 93.6439 23.1316 -153.814 156.624 -20.3216 -90.0373 93.0171 1.34 -179.4124 -178.2597 0.988 0.2552 179.7331 179.8887 -0.6333 1.367 -179.3747 -178.784 0.4743 0.2566 -179.3007 -179.6052 0.8375 105.4987 -15.6984 -134.8171 -122.8706 115.9322 -3.1864 120.5343 0.7587 -118.3264 -107.6988 132.5256 13.4405 -178.2978 0.0683 -1.7509 176.6152 178.195 -0.0861 1.6285 -176.6527 -178.5755 -0.1821 -1.7943 176.5991 178.4954 0.1837 1.6899 -176.6219 0.6096 -179.8628 -177.7414 1.7862 0.5817 -179.8237 -177.7981 1.7965 -0.3827 -179.9391 177.8706 -1.6858 -0.3898 -179.9097 177.8952 -1.6246 179.7894 0.2516 0.5594 -178.9784 -179.9407 -0.3843 -0.6761 178.8803 179.8804 0.277 0.6394 -178.964 179.9863 -0.4937 -0.7387 178.7813 -175.7628 -51.1991 62.119 4.7252 129.289 -117.393 176.5307 -61.1307 52.1589 -3.8831 118.4555</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.087693"
                                 y3="2.628403"
                                 z3="0.481469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.031402"
                                 y3="3.552646"
                                 z3="-0.644829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.226244"
                                 y3="3.146971"
                                 z3="1.837136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.972067"
                                 y3="-2.046985"
                                 z3="1.479552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.180886"
                                 y3="-1.056767"
                                 z3="-1.831844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.547599"
                                 y3="-1.158986"
                                 z3="-0.612583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.802639"
                                 y3="-0.764681"
                                 z3="0.430372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="7.038781"
                                 y3="-2.166113"
                                 z3="-1.411163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.563808"
                                 y3="-2.909838"
                                 z3="0.859323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.387569"
                                 y3="1.52096"
                                 z3="0.186449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.331936"
                                 y3="1.635327"
                                 z3="0.442545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.939786"
                                 y3="0.782263"
                                 z3="1.237394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.942906"
                                 y3="1.322222"
                                 z3="-0.775603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.910186"
                                 y3="1.388765"
                                 z3="-1.10474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.889229"
                                 y3="1.170005"
                                 z3="1.638631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.492063"
                                 y3="-0.256731"
                                 z3="-0.295845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.630351"
                                 y3="0.042901"
                                 z3="0.388775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.9832"
                                 y3="-0.112344"
                                 z3="1.008149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.083508"
                                 y3="0.52292"
                                 z3="-0.815775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.954164"
                                 y3="0.504421"
                                 z3="-1.360375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.029234"
                                 y3="0.371491"
                                 z3="1.626698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.235964"
                                 y3="-1.98497"
                                 z3="0.295379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.505077"
                                 y3="-1.268094"
                                 z3="-0.680418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.326791"
                                 y3="-2.873828"
                                 z3="-0.315734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.768866"
                                 y3="-2.07318"
                                 z3="-0.351334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.560077"
                                 y3="0.911039"
                                 z3="2.257496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.531797"
                                 y3="1.715009"
                                 z3="-1.712641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.502053"
                                 y3="1.99504"
                                 z3="-1.923389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.430797"
                                 y3="1.44415"
                                 z3="2.597281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.407756"
                                 y3="-0.689957"
                                 z3="1.836941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.551737"
                                 y3="0.276155"
                                 z3="-1.775176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.350407"
                                 y3="0.411749"
                                 z3="-2.368419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.450198"
                                 y3="0.014989"
                                 z3="2.56341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.883842"
                                 y3="-1.147296"
                                 z3="-1.588399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.12413"
                                 y3="-1.060041"
                                 z3="1.365474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.985099"
                                 y3="-3.215899"
                                 z3="0.517543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.834366"
                                 y3="-3.79231"
                                 z3="-0.715848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.599569"
                                 y3="-1.348268"
                                 z3="-0.175707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.049075"
                                 y3="-2.64604"
                                 z3="-1.266632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.716772"
                                 y3="-1.510524"
                                 z3="-1.028469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.551751"
                                 y3="-2.829989"
                                 z3="-1.985227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.458952"
                                 y3="-3.205871"
                                 z3="1.239509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.041838"
                                 y3="-3.751317"
                                 z3="0.624924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.2605999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N4O4S/c17-9-15(21)19-11-1-5-13(6-2-11)25(23,24)14-7-3-12(4-8-14)20-16(22)10-18/h1-8,19-20H,9-10,17-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,19,21,12,14,13,15,24,25,16,17,10,11,22,23,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:43SO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s1;s10;s11;s10;s11;s6;s7;s12s16;s13s17;s14s16;s15s17;s4s6;s5s7;s8s22;s9s23;s12;s13;s14;s15;s18;s19;s20;s21;s6;s7;s24;s24;s25;s25;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.458061 0.000000 1.458061 2.522436 0.000000 6.834657 7.763957 7.044706 0.000000 6.832995 7.058586 7.769806 10.725126 0.000000 5.952481 6.526603 6.573926 2.312087 9.805125 0.000000 5.952393 6.569880 6.524544 9.914129 2.312143 9.416485 0.000000 8.653731 9.077160 9.229895 3.555521 12.277128 2.803216 12.065425 0.000000 8.663565 9.355371 9.151276 11.584715 3.548059 11.344398 2.808454 13.810817 0.000000 1.732958 2.580302 2.591786 5.220246 7.339127 4.219757 6.603206 6.934196 9.127383 0.000000 1.732934 2.591753 2.580286 7.373958 5.218681 6.594726 4.219712 9.378490 6.942961 2.733930 0.000000 2.722114 3.854830 2.981235 4.154276 7.969079 3.740528 6.964525 6.458136 9.278236 1.398250 3.473279 0.000000 2.722071 2.981574 3.855039 8.015867 4.154485 6.950512 3.740002 9.656248 6.475805 3.472334 1.398286 4.406701 0.000000 2.715556 2.902366 3.818584 5.278073 7.536087 3.699892 7.214979 6.247683 9.702789 1.399204 3.600866 2.419569 3.867697 0.000000 2.715542 3.818375 2.902245 7.579691 5.276146 7.205895 3.700116 10.007012 6.253329 3.601306 1.399186 3.869456 2.419623 4.691428 0.000000 4.529674 5.158422 5.176907 2.923603 8.844173 1.424269 8.341911 4.179579 10.463935 2.796728 5.234125 2.416587 5.679978 2.421632 5.893732 0.000000 4.529599 5.176397 5.158132 8.919586 2.923111 8.326231 1.424141 11.043093 4.188705 5.234990 2.796681 5.682714 2.416590 5.894021 2.421572 7.161513 0.000000 4.021573 4.987745 4.348696 2.814365 8.695389 2.483863 7.834453 5.149638 9.949547 2.426708 4.689847 1.393409 5.431968 2.805172 5.077646 1.407192 6.644304 0.000000 4.021494 4.348693 4.987789 8.761577 2.815458 7.816898 2.483185 10.490287 5.167424 4.689463 2.426690 5.432885 1.393367 5.076433 2.805197 6.642012 1.407266 6.366726 0.000000 4.015015 4.283249 4.964745 4.318193 8.296905 2.421807 8.061351 4.880413 10.352585 2.424920 4.785407 2.802599 4.999205 1.391871 5.735459 1.414889 6.828496 2.447682 6.062212 0.000000 4.015026 4.964582 4.283189 8.360113 4.316369 8.047679 2.422199 10.818177 4.883564 4.785786 2.424937 5.001145 2.802686 5.735283 1.391897 6.827748 1.414838 6.063502 2.447764 6.688896 0.000000 6.915384 7.657457 7.335607 1.214806 10.672273 1.407299 10.113401 2.489025 11.849390 5.207068 7.501035 4.405651 7.976258 4.939962 7.907374 2.525380 9.095742 3.014915 8.760011 3.761011 8.697058 0.000000 6.914604 7.341212 7.660217 10.725795 1.214718 10.053497 1.407373 12.597174 2.487376 7.485910 5.206343 7.956629 4.405435 7.888287 4.939299 9.061969 2.525169 8.731430 3.014971 8.669655 3.760428 10.809073 0.000000 8.356819 9.002211 8.837508 2.396247 11.748486 2.488840 11.352065 1.485852 12.944095 6.630404 8.919841 5.918194 9.284730 6.188589 9.363499 3.858144 10.399438 4.534100 10.017069 4.886559 10.091598 1.534090 11.945898 0.000000 8.355288 8.830612 8.998385 11.882859 2.397225 11.356337 2.487827 13.848574 1.485845 8.929417 6.628988 9.301518 5.915966 9.374360 6.187816 10.420616 3.856921 10.039714 4.531810 10.109377 4.886090 12.022561 1.534152 13.120158 0.000000 2.876026 4.211701 2.637272 4.582224 8.126226 4.631160 6.828658 7.276271 9.085785 2.165871 3.490327 1.096070 4.651844 3.414005 3.513939 3.408197 5.584472 2.152547 5.581981 3.898437 4.663775 5.074339 7.955901 6.608199 9.224036 0.000000 2.875962 2.638318 4.212142 8.163513 4.583972 6.813885 4.630310 9.413225 7.302420 3.488108 2.165899 4.650227 1.096053 3.510445 3.414061 5.579806 3.408199 5.579168 2.152499 4.659770 3.898531 7.970231 5.074578 9.206855 6.605333 5.095885 0.000000 2.860927 2.494728 4.134753 6.321311 7.347352 4.576182 7.273609 6.944993 9.841719 2.165473 3.709249 3.413647 3.692945 1.097419 4.986929 3.417530 5.958063 3.902407 4.941793 2.155819 5.980936 5.891138 7.828978 7.040492 9.350394 4.319517 3.054027 0.000000 2.860931 4.134617 2.494635 7.377941 6.319407 7.267789 4.576434 10.041682 6.951655 3.709609 2.165458 3.694349 3.413718 4.987003 1.097418 5.957997 3.417460 4.942811 3.902444 5.981138 2.155836 7.842405 5.890614 9.344023 7.039952 3.056957 4.319606 5.416784 0.000000 4.885861 5.963106 4.984379 2.101504 9.346620 2.742152 8.330342 5.090536 10.262344 3.419566 5.460400 2.163752 6.285208 3.900934 5.617547 2.177973 7.222826 1.095801 7.116494 3.443126 6.527305 2.719525 9.279544 4.233683 10.500738 2.480720 6.540839 4.998099 5.342670 0.000000 4.885792 4.985174 5.963516 9.415172 2.105711 8.307256 2.740901 10.874569 5.115047 5.458411 3.419525 6.283991 2.163733 5.614266 3.900895 7.217167 2.177905 7.113595 1.095711 6.523106 3.443087 9.307179 2.720062 10.470801 4.230440 6.541878 2.480800 5.340162 4.998098 7.900336 0.000000 4.866284 4.883830 5.910036 4.845827 8.673374 2.642619 8.699964 4.600632 10.942711 3.407408 5.596695 3.889604 5.602248 2.150740 6.639668 2.182314 7.514596 3.436674 6.619541 1.087083 7.527443 4.049124 9.170105 4.885427 10.613350 4.985345 5.095532 2.474121 6.970218 4.347654 6.928919 0.000000 4.866321 5.910106 4.883954 8.738480 4.843779 8.685039 2.643262 11.426859 4.599249 5.596596 3.407433 5.603477 3.889704 6.638999 2.150791 7.512933 2.182263 6.619944 3.436764 7.526718 1.087076 9.197457 4.048611 10.593595 4.885667 5.098955 4.985473 6.969703 2.474193 6.932261 4.347625 8.410029 0.000000 6.445409 6.820994 7.201961 3.198366 10.068079 1.032188 9.902007 2.390222 11.838352 4.742742 7.106590 4.513953 7.305042 3.938040 7.852267 2.097820 8.821410 3.380182 8.177117 2.550259 8.675271 2.091484 10.429221 2.585090 11.754709 5.484074 7.026283 4.628498 8.006883 3.757784 8.556874 2.321740 9.383211 0.000000 6.445866 7.204007 6.822603 10.144963 3.197823 9.872428 1.031993 12.524756 2.398043 7.103090 4.743157 7.301328 4.514374 7.847306 3.938566 8.811587 2.098046 8.170349 3.380496 8.668139 2.550708 10.456201 2.091430 11.714942 2.584383 7.025630 5.484574 8.003527 4.629150 8.552913 3.757861 9.376881 2.322238 10.435156 0.000000 9.040541 9.773342 9.376010 2.518753 12.577466 3.383708 12.040217 2.196552 13.556672 7.340286 9.628764 6.477551 10.098319 7.041979 9.962263 4.649686 11.105140 5.088020 10.822816 5.797913 10.695160 2.150353 12.697777 1.115676 13.828677 7.034907 10.090842 7.948322 9.842188 4.573683 11.334722 5.890636 11.113939 3.623450 12.328834 0.000000 8.699619 9.360973 9.280214 2.934195 11.404579 2.932717 11.118733 2.139765 12.528952 6.987058 9.064050 6.317407 9.308489 6.511065 9.477450 4.261819 10.271801 4.964218 9.907556 5.212761 10.069169 2.155723 11.617052 1.116326 12.725162 7.016539 9.251190 7.329428 9.548818 4.693587 10.284625 5.155110 10.557092 2.942948 11.484156 1.782607 0.000000 8.679850 9.081341 9.246732 12.699375 2.945809 12.156495 2.920740 14.713141 2.140698 9.440989 6.969024 9.875997 6.284046 9.939310 6.499346 11.145860 4.243664 10.720262 4.930095 10.780407 5.205209 12.859946 2.155935 14.010369 1.116427 9.742898 6.968765 9.852493 7.317159 11.209163 4.645643 11.305203 5.155435 12.564698 2.930207 14.720094 13.665127 0.000000 9.044836 9.430986 9.804214 12.345374 2.517019 11.709909 3.386120 14.096769 2.196533 9.521150 7.344186 9.940977 6.485459 9.827218 7.044627 10.852042 4.653864 10.594375 5.096205 10.488040 5.799653 12.401576 2.150886 13.411558 1.115552 9.959407 7.046845 9.751551 7.951385 11.081685 4.585762 10.895560 5.890858 12.030972 3.626126 14.158604 12.946055 1.782519 0.000000 8.809851 9.211286 9.274263 3.756510 12.930618 3.215618 12.626169 1.017803 14.472623 7.122130 9.692233 6.615480 10.069646 6.490619 10.323464 4.467315 11.540317 5.339422 10.992096 5.181949 11.228025 2.851680 13.228651 2.073315 14.512367 7.386909 9.818767 7.191147 10.273956 5.239420 11.433682 4.955375 11.829201 2.910489 13.069914 2.415327 2.974514 15.340920 14.811359 0.000000 9.570308 9.954413 10.197920 4.390052 12.856434 3.701531 12.756628 1.016572 14.399543 7.851374 10.234892 7.411329 10.433243 7.099324 10.874944 5.094775 11.786806 6.100619 11.212419 5.713715 11.629820 3.358287 13.214492 2.071148 14.433379 8.239912 10.160815 7.738448 10.952343 6.030041 11.531682 5.320432 12.240379 3.179098 13.230188 2.594972 2.342391 15.330765 14.619656 1.638171 0.000000 9.568972 10.263220 9.988894 12.487228 4.386507 12.319791 3.697311 14.774689 1.016592 10.085276 7.849374 10.209872 7.415596 10.695183 7.094322 11.444626 5.092784 10.893208 6.105128 11.355996 5.706999 12.788388 3.355403 13.877166 2.071229 9.966350 8.249934 10.832959 7.733362 11.170143 6.039798 11.956026 5.310062 12.828849 3.173617 14.462086 13.449150 2.339508 2.600414 15.437633 15.357780 0.000000 8.848308 9.583548 9.399185 11.177712 3.746671 10.972137 3.239361 13.332708 1.017587 9.120595 7.157679 9.199717 6.671096 9.625324 6.518525 10.195843 4.501903 9.738598 5.394111 10.147944 5.203545 11.420044 2.856296 12.435345 2.073112 9.065979 7.462265 9.819614 7.221133 10.006785 5.308636 10.700724 4.965822 11.447716 2.938294 13.038378 11.951718 2.973580 2.411254 14.037600 13.872541 1.638120 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2944172 0.0798179 0.0696424</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-14.04453 -14.04429 -14.00902 -14.00894 -10.01485 -10.01462 -9.96704 -9.96690 -9.95105 -9.95083 -9.92516 -9.92509 -9.92307 -9.92299 -9.92091 -9.92085 -9.91982 -9.91971 -9.90791 -9.90791 -7.90220 -5.92205 -5.91895 -5.91724 -1.06219 -0.99180 -0.99170 -0.93972 -0.87165 -0.87148 -0.83566 -0.83558 -0.80276 -0.79475 -0.73489 -0.70769 -0.69709 -0.69641 -0.66621 -0.65479 -0.62681 -0.59485 -0.58070 -0.57988 -0.54727 -0.52719 -0.52042 -0.50935 -0.49920 -0.49730 -0.47975 -0.47795 -0.44277 -0.44215 -0.43689 -0.42686 -0.42092 -0.41409 -0.41157 -0.40651 -0.40607 -0.40383 -0.40342 -0.38795 -0.38609 -0.37469 -0.37351 -0.37084 -0.36430 -0.36252 -0.35672 -0.35606 -0.33996 -0.33495 -0.31877 -0.31817 -0.29538 -0.28441 -0.25692 -0.24704 -0.24479 -0.23612 -0.23608 -0.23394 -0.22980 -0.22835 -0.21775 -0.21249 -0.21042 -0.20257</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.07495 -0.06020 -0.05251 -0.04277 -0.02295 -0.01330 0.04285 0.04341 0.04587 0.06643 0.06841 0.07858 0.07901 0.08325 0.09260 0.09288 0.09902 0.10460 0.10903 0.10957 0.11960 0.12521 0.13120 0.13500 0.14377 0.14555 0.15597 0.15608 0.16397 0.16674 0.16728 0.17710 0.17844 0.18344 0.19317 0.19481 0.20834 0.20855 0.21662 0.22238 0.23307 0.25322 0.25783 0.26658 0.27084 0.27354 0.27802 0.28696 0.28732 0.28997 0.29198 0.29975 0.30349 0.30683 0.31554 0.31786 0.32104 0.32647 0.32983 0.33501 0.34615 0.34762 0.34847 0.35110 0.35785 0.36862 0.37827 0.38291 0.38694 0.39164 0.39372 0.40062 0.41058 0.41356 0.41505 0.41907 0.42906 0.43367 0.43635 0.43833 0.46233 0.46451 0.46689 0.47534 0.48258 0.49695 0.50266 0.50789 0.52205 0.52360 0.53436 0.54410 0.55052 0.56533 0.57349 0.57656 0.58366 0.59739 0.61220 0.61481 0.62269 0.62808 0.63385 0.64623 0.64727 0.64891 0.65914 0.66111 0.66791 0.70189 0.70976 0.73071 0.74650 0.75213 0.76139 0.77569 0.77940 0.79821 0.79950 0.81505 0.81677 0.83100 0.84735 0.84957 0.86250 0.87098 0.87884 0.87951 0.88439 0.91150 0.92561 0.92767 0.93170 0.93880 0.94212 0.94395 0.95303 0.95978 0.96186 0.96601 1.00609 1.00716 1.03699 1.04206 1.04974 1.05022 1.05949 1.06708 1.10605 1.12915 1.15512 1.16844 1.19138 1.19351 1.20448 1.21408 1.28550 1.30327 1.36934 1.37231 1.37888 1.38514 1.40217 1.42001 1.47344 1.48292 1.53724 1.65232 1.69191 1.69405 5.10942 5.13874 5.27022 7.54021 22.26866 22.32009 22.41593 22.41642 22.54497 22.56518 22.56634 22.57285 22.58827 22.58900 22.62501 22.66338 22.72211 22.72228 22.77578 22.80543 31.42620 31.42653 31.49746 31.49770 41.54335 41.54374 41.55411 41.56129 191.83205</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9287.5780 -3496.9670 -1182.9227 306.0229 -966.2554 310.0650 -151.5201 -3.6425 -191.0587 -2161.5919 -2850.7484 -850.1447 107.6523 -128.8369 42.9919</array>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
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                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
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                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
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                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.2605999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N4O4S/c17-9-15(21)19-11-1-5-13(6-2-11)25(23,24)14-7-3-12(4-8-14)20-16(22)10-18/h1-8,19-20H,9-10,17-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,19,21,12,14,13,15,24,25,16,17,10,11,22,23,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:43SO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s1;s10;s11;s10;s11;s6;s7;s12s16;s13s17;s14s16;s15s17;s4s6;s5s7;s8s22;s9s23;s12;s13;s14;s15;s18;s19;s20;s21;s6;s7;s24;s24;s25;s25;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                     </molecule>
                  </module>
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5.205129 4.454803 8.866860 4.438741 8.355929 2.426755 10.802704 4.587965 5.024462 2.410500 5.315562 2.833323 5.910995 1.407123 7.128370 1.424298 6.409710 2.468152 6.907228 0.000000 7.078065 7.869044 7.516688 1.267079 11.521443 1.382972 10.638923 2.525571 12.600255 5.212103 7.832236 4.457035 8.425850 4.972385 8.184348 2.526029 9.588608 3.051448 9.292530 3.759725 9.071333 0.000000 7.079073 7.524979 7.869445 11.512469 1.267085 10.644380 1.382938 12.700441 2.526363 7.829282 5.212423 8.412179 4.457362 8.194136 4.972200 9.590660 2.526064 9.282316 3.051710 9.082663 3.759691 11.473150 0.000000 8.479070 9.135373 9.006860 2.457852 12.590101 2.431591 11.873231 1.481306 13.782704 6.592596 9.213155 5.958740 9.687885 6.146160 9.624110 3.815050 10.874854 4.566363 10.516440 4.805535 10.455378 1.549652 12.614251 0.000000 8.479750 9.013642 9.134210 12.587012 2.457882 11.885399 2.431727 13.900210 1.481310 9.212674 6.593013 9.676931 5.959014 9.637308 6.146097 10.882314 3.815158 10.510288 4.566528 10.471769 4.805627 12.621140 1.549780 13.743665 0.000000 2.948103 4.416214 2.649326 4.771020 8.730351 4.661919 7.237372 7.291054 9.375435 2.170921 3.780314 1.095102 4.988124 3.450734 3.787664 3.450098 5.986385 2.185785 5.977790 3.927311 5.014049 5.158694 8.412361 6.700515 9.596542 0.000000 2.951739 2.653726 4.417306 8.749131 4.770982 7.263716 4.661790 9.440816 7.294328 3.793126 2.171427 4.996559 1.095094 3.812778 3.451023 6.009701 3.450129 5.992605 2.185524 5.042346 3.927545 8.436245 5.158560 9.618992 6.700146 5.382587 0.000000 2.935717 2.590974 4.388904 6.485438 7.683319 4.615620 7.392725 6.659830 9.970199 2.172387 3.840123 3.451004 3.855371 1.094872 5.070866 3.460719 6.094491 3.945343 5.109438 2.191038 6.073530 5.927749 8.025631 6.990619 9.526388 4.337275 3.264936 0.000000 2.933915 4.391222 2.590812 7.661450 6.485297 7.378194 4.615171 9.984331 6.659886 3.829201 2.172549 3.834009 3.451064 5.065490 1.094862 6.079908 3.460333 5.088645 3.944945 6.065209 2.190609 8.007739 5.927348 9.505883 6.990169 3.235217 4.337849 5.451973 0.000000 5.030617 6.198781 5.097591 2.229399 10.143906 2.720383 8.859067 5.134069 10.853208 3.423605 5.804245 2.186350 6.729130 3.943179 5.918824 2.176775 7.726356 1.092067 7.639252 3.451302 6.932277 2.752726 9.905437 4.296884 11.042743 2.541867 6.968503 5.037140 5.527793 0.000000 5.032427 5.104344 6.198884 10.152406 2.229909 8.878891 2.720305 10.947452 5.137272 5.808846 3.423642 6.726560 2.186351 5.937111 3.942794 7.741676 2.176676 7.643004 1.092075 6.954699 3.451130 9.921528 2.752922 11.054964 4.296839 6.956003 2.541358 5.552420 5.036752 8.475942 0.000000 5.007671 5.041253 6.171937 4.935713 9.248025 2.641396 8.979365 4.194568 11.367141 3.409089 5.830727 3.929315 5.923125 2.171427 6.803671 2.186665 7.801761 3.459510 6.968261 1.096297 7.726578 4.020644 9.571267 4.745587 10.975889 5.023376 5.480576 2.528283 7.051721 4.352272 7.354364 0.000000 5.006535 6.177252 5.040719 9.221948 4.935870 8.966027 2.641462 11.415699 4.193795 5.820120 3.409322 5.899702 3.929525 6.801724 2.171338 7.787960 2.186672 6.944887 3.459435 7.721954 1.096296 9.552312 4.020667 10.951113 4.745742 5.447647 5.023593 7.057387 2.527678 7.324506 4.352149 8.585095 0.000000 6.651151 7.065684 7.465023 3.196348 10.861389 1.041370 10.353323 1.967872 12.507637 4.791168 7.441744 4.586186 7.759463 4.033261 8.108093 2.139263 9.262563 3.422886 8.686821 2.629872 8.996471 1.995457 11.028130 2.362079 12.296597 5.561575 7.534030 4.748756 8.153624 3.756420 9.159029 2.392045 9.670214 0.000000 6.651285 7.473550 7.066599 10.834928 3.196283 10.342188 1.041435 12.581385 1.967560 7.431978 4.791535 7.736402 4.586584 8.108865 4.033175 9.250525 2.139317 8.663787 3.423077 8.995089 2.629889 11.010289 1.995330 12.270841 2.362017 7.501560 5.561763 8.163581 4.748380 9.128714 3.756538 9.674979 2.392129 10.896563 0.000000 9.083433 9.754405 9.466098 2.690304 13.564276 3.190438 12.755482 2.165710 14.666163 7.221275 9.947650 6.491172 10.514101 6.858841 10.322372 4.500941 11.724639 5.096937 11.396617 5.554974 11.217677 2.148647 13.552925 1.106263 14.681741 7.145990 10.451687 7.724868 10.110434 4.687912 11.982647 5.539879 11.679364 3.203834 13.122128 0.000000 9.019093 9.767899 9.556468 2.755081 12.602998 3.113918 11.879465 2.141949 13.629924 7.145929 9.560793 6.456914 10.003940 6.754682 9.873082 4.426788 10.980888 5.072141 10.709089 5.444219 10.584992 2.146500 12.586367 1.105441 13.628071 7.145417 10.009641 7.612602 9.778661 4.712602 11.224304 5.405895 11.014324 3.093355 12.226420 1.769298 0.000000 9.013828 9.416673 9.655353 13.538570 2.747940 12.763418 3.120636 14.801544 2.144300 9.901461 7.151232 10.449250 6.447174 10.314356 6.765085 11.715536 4.431200 11.352328 5.060313 11.226223 5.457221 13.551608 2.145954 14.688993 1.105532 10.356803 7.117892 10.116736 7.618112 11.927499 4.684612 11.712474 5.423683 13.156814 3.105129 15.626930 14.612310 0.000000 9.089701 9.601854 9.850871 12.741879 2.696552 12.006157 3.184878 13.868609 2.163152 9.649647 7.217500 10.105711 6.500261 9.961674 6.849780 11.097184 4.497365 10.824188 5.107667 10.688186 5.543980 12.722855 2.149214 13.753856 1.106100 10.107942 7.169457 9.853599 7.719401 11.346759 4.712547 11.115573 5.524932 12.357649 3.193695 14.727936 13.572060 1.769005 0.000000 9.001645 9.294895 9.710445 4.275523 13.261537 3.219697 12.834637 1.023589 14.932719 7.162859 9.923320 6.874360 10.232097 6.373598 10.589839 4.504672 11.766818 5.618632 11.169560 4.990776 11.495612 3.149081 13.469790 2.123260 14.714426 7.769168 9.935836 6.978106 10.574000 5.666472 11.593895 4.524487 12.140922 2.511078 13.368784 2.354911 2.931455 15.588666 14.711986 0.000000 9.193924 9.571677 10.033365 4.404476 12.560323 3.353089 12.238362 1.022796 14.176818 7.339353 9.807449 7.068295 9.991737 6.527476 10.413391 4.663859 11.302487 5.804845 10.753012 5.130834 11.143727 3.265242 12.774643 2.126146 13.933548 7.981639 9.757369 7.125681 10.503401 5.857985 11.097960 4.629873 11.757242 2.605983 12.756517 2.866053 2.311921 14.846007 13.820935 1.694136 0.000000 9.160068 9.910484 9.456692 13.211132 4.391165 12.836507 3.334569 15.001239 1.022829 10.017433 7.314516 10.280214 7.035980 10.691307 6.505326 11.793316 4.640722 11.184992 5.773452 11.561802 5.111448 13.438495 3.251831 14.659776 2.126092 9.976606 7.939080 10.708928 7.099054 11.578972 5.821770 12.211663 4.615108 13.384134 2.590716 15.518808 14.524956 2.314484 2.875983 15.826848 15.113928 0.000000 9.041758 9.900737 9.451620 12.250988 4.293329 11.941577 3.240429 13.960904 1.023358 9.588996 7.191037 9.750942 6.914793 10.185504 6.395904 11.024316 4.530806 10.481998 5.658282 10.885581 5.009506 12.464610 3.165948 13.598061 2.124011 9.530094 7.824196 10.297631 7.005325 10.816208 5.714660 11.496195 4.535858 12.464883 2.525275 14.483161 13.366318 2.924437 2.348630 14.837691 14.000996 1.694364 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3048417 0.0721645 0.0652459</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 258 258 259 259 259 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 92384 LenC2= 13490 LenP2D= 40728.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 294 RedAO= T EigKep= 5.89D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 254 255 255 255 256 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.00404013872</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1535.85417593350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.149864205218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.53027167619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.676095742689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.53122592770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000954251516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.68536241654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154136488834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74538725909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060024842548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74708581738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001698558292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74754227732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000456459942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74763740040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095123077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74760756387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029836523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74761154505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003981173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74761062616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000918885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74761205105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001424890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74761218000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74761218062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74761218075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74761218072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.74761218071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1536.74761218</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.532418294855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.064413118219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.765553011836e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.54151740e-02 -3.76493115e+00 -5.68390092e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005325038 -0.092985715 -0.014813099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006904848 0.111909527 -0.139414677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016863731 0.061806549 0.167026328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014176412 -0.005932416 0.072294220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017200369 0.011911758 -0.070990562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001648124 0.001568314 -0.001053641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000461495 -0.001202536 0.001391373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004603589 -0.008541855 0.002677907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006584523 0.006663400 -0.004333248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043661206 -0.037616250 -0.009555802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047717611 -0.033655874 -0.001733022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006345311 0.002672756 0.011521863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006963341 0.005131930 -0.010315454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007129646 0.008678298 -0.014426965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007919250 0.002766152 0.016238436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014147521 -0.012543943 -0.009761531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016714200 -0.011676134 0.005707736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002981092 -0.005007276 0.013011582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003298968 -0.000339103 -0.013697782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271752 -0.001143198 0.004000063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001341216 0.000245567 -0.004144759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008502771 0.004598263 -0.064475211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014904972 -0.006740773 0.063206309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799205 -0.002055673 -0.004258181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003166852 0.000161098 0.003215021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000444543 0.001042174 -0.000363757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000490389 0.000871836 0.000640979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629531 0.000560485 0.002041413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000690696 0.001066576 -0.001770375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001069245 0.001920905 -0.004485759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001143242 0.000391475 0.004781027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002770763 -0.001235249 -0.005087861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003079528 -0.002310863 0.004513528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004636048 -0.003630076 0.006425956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002743505 -0.003894963 -0.007220909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003888952 0.002824242 -0.000699275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002177180 0.005798888 -0.000370175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004840086 -0.003635597 0.001849466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003484214 0.002965164 0.001558890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003293742 0.011301734 0.002879084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002437073 -0.005893282 -0.011160342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008808820 -0.000447217 0.009272220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010494020 -0.006369099 -0.000121012</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.167026328</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028236177</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83883477438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83890058156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065807181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83889620173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004379829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83890122789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005026161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83890124838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83890131895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83890132358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83890132370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83890132375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83890132376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1536.83890132</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.530395360000e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.938709057997e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.704356533842e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-88.276787 -18.744477 -18.744371 -18.743394 -18.743268 -14.041024 -14.040946 -14.020205 -14.020199 -10.008649 -10.008517 -9.968944 -9.968922 -9.955200 -9.955175 -9.944223 -9.944145 -9.927728 -9.927725 -9.925127 -9.925092 -9.924535 -9.924512 -9.913698 -9.913689 -7.868707 -5.888567 -5.886625 -5.885817 -0.956753 -0.956646 -0.947762 -0.873084 -0.872997 -0.857152 -0.835788 -0.835746 -0.792195 -0.790531 -0.716317 -0.703340 -0.695293 -0.695049 -0.664087 -0.652625 -0.627767 -0.588119 -0.578254 -0.576128 -0.555225 -0.518708 -0.516421 -0.499911 -0.498812 -0.490784 -0.490528 -0.478952 -0.449521 -0.449458 -0.438711 -0.421725 -0.418204 -0.416963 -0.412793 -0.402760 -0.402410 -0.401240 -0.400974 -0.390912 -0.389309 -0.371827 -0.369732 -0.365995 -0.360633 -0.360622 -0.349606 -0.348988 -0.328124 -0.324345 -0.321986 -0.321603 -0.282875 -0.277560 -0.246986 -0.246787 -0.243724 -0.242605 -0.233485 -0.220910 -0.220366 -0.219747 -0.213110 -0.203425 -0.202558 -0.201970 -0.077416 -0.062893 -0.056769 -0.051027 -0.048402 -0.019656 -0.012077 0.017417 0.023270 0.024937 0.027407 0.027803 0.085987 0.086000 0.088819 0.089883 0.090338 0.093531 0.096400 0.100285 0.104589 0.109022 0.125652 0.125964 0.140464 0.143329 0.156390 0.160227 0.162211 0.162453 0.166640 0.181232 0.188081 0.189102 0.191774 0.193818 0.199226 0.199383 0.220785 0.222072 0.229028 0.249856 0.250943 0.258691 0.262452 0.269401 0.274217 0.275374 0.281854 0.287399 0.293240 0.295227 0.298236 0.301691 0.313646 0.314279 0.323534 0.323587 0.326702 0.329780 0.330939 0.336331 0.340347 0.347195 0.359931 0.362916 0.375623 0.378895 0.381325 0.382243 0.387344 0.389350 0.398417 0.402593 0.420379 0.425011 0.425904 0.431782 0.434058 0.437758 0.456772 0.464770 0.467852 0.470182 0.474416 0.482767 0.493401 0.496330 0.505923 0.510684 0.518821 0.520406 0.526226 0.535092 0.550227 0.556309 0.569109 0.590244 0.601980 0.602937 0.611413 0.615404 0.623270 0.635343 0.639420 0.649896 0.656266 0.677565 0.683145 0.697677 0.703261 0.711240 0.727438 0.740834 0.750689 0.777790 0.779581 0.783680 0.796028 0.800683 0.807831 0.812283 0.819220 0.827017 0.834695 0.880035 0.883307 0.883615 0.902768 0.906096 0.908897 0.915686 0.925983 0.931305 0.936773 0.937317 0.945982 0.947536 0.951631 0.960601 0.998069 0.998502 1.031590 1.033337 1.040650 1.045562 1.061948 1.062037 1.083502 1.115672 1.138526 1.150645 1.171455 1.173227 1.200428 1.203263 1.278023 1.285489 1.344924 1.361713 1.385667 1.403499 1.434383 1.441897 1.463394 1.463974 1.473756 1.541613 1.689300 1.689603 5.081607 5.133296 5.194659 7.486459 22.263668 22.295593 22.408261 22.408675 22.525310 22.552570 22.562438 22.563655 22.579846 22.582148 22.612922 22.633376 22.703008 22.709755 22.756822 22.777036 31.430793 31.431173 31.504799 31.505248 41.458621 41.465988 41.545992 41.546049 191.746660</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">121.098007 29.117540 29.117542 29.119210 29.119213 22.043780 22.043783 22.049973 22.049973 15.957640 15.957639 15.957145 15.957171 15.957902 15.957908 15.953050 15.953409 15.954562 15.954750 15.954431 15.954421 15.954675 15.954673 15.954253 15.954319 18.406288 17.468328 17.474516 17.476008 2.441487 2.441489 2.568936 2.095428 2.095649 2.830160 1.828632 1.828804 1.652784 1.589616 1.938241 1.731762 1.625380 1.624281 1.863577 1.639763 2.074846 1.620463 1.509888 1.486081 1.978624 1.605697 1.487657 1.313470 1.381793 1.184216 1.190399 1.596480 1.617417 1.621027 1.945234 1.556445 1.504599 1.425474 1.440694 1.345516 1.276119 1.389827 1.382333 1.244342 1.229602 2.486397 1.540417 1.599312 1.476475 1.401631 2.101273 2.076284 1.325549 1.326431 1.371837 1.423130 1.625612 1.651044 1.826563 1.823719 1.138323 1.198854 2.165333 2.230403 2.305091 2.088670 1.651034 1.844104 2.229392 2.214461 1.885519 1.767243 1.362025 3.096512 1.460840 2.207407 2.145926 2.546689 2.776602 2.383442 1.298802 1.401655 1.176837 1.169223 1.474221 1.367089 1.330346 1.679424 1.546447 1.696744 1.562054 1.703797 1.575842 1.603109 1.402132 1.408437 1.273445 1.419327 1.389209 1.303975 1.561499 1.463498 1.848014 1.656122 1.695199 1.670753 1.481454 1.484628 1.293910 1.286793 1.578885 1.342850 1.232839 1.478987 1.446761 1.814406 1.263501 1.441876 1.696888 1.581692 1.465124 1.733347 1.593897 1.689179 1.561597 1.705891 1.541891 1.677313 1.617056 1.843806 1.852304 1.980572 1.628965 1.590965 1.593488 1.741359 2.157218 2.046213 1.989241 1.909854 1.767274 2.082164 1.765695 2.417774 1.645300 1.939409 1.777698 1.755742 2.291177 2.183097 2.142615 2.181215 2.343618 1.987556 1.810500 1.738638 2.105517 2.528959 2.170725 3.263511 2.722016 2.578954 1.963926 2.017780 1.966880 2.118709 1.904025 2.364807 3.153295 2.927883 2.616083 3.037544 2.274469 2.470622 2.357051 2.047287 2.101859 2.454386 2.377543 2.470524 2.552738 2.572658 2.476669 2.314349 2.471033 2.646583 2.644397 2.687837 2.488924 2.634578 2.543379 2.731681 2.788442 2.710758 2.689898 2.779385 2.714443 2.806495 2.989044 3.074535 2.987110 2.844711 2.863950 2.866047 2.641487 2.642372 2.774393 2.886613 2.834149 2.760587 2.984262 2.972252 3.124676 3.046799 3.073331 3.137884 2.561964 2.556059 3.100941 3.043068 2.955708 2.934604 2.770343 2.727835 2.594409 2.669256 2.802136 2.825674 2.944083 2.934144 3.545095 3.788996 3.777087 3.284596 3.482887 4.168896 3.257790 4.744836 5.039062 5.032100 13.875505 13.813161 13.876633 29.816432 57.410278 57.406564 57.408946 57.409066 57.409924 57.404803 57.406893 57.407386 57.385937 57.387916 57.394357 57.394637 57.396830 57.398184 57.383745 57.383936 80.072629 80.072575 80.072483 80.072501 105.855255 105.852975 105.845322 105.845314 495.503257</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.530395360000D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8753.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 04:44:34 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">1.033714 -0.569701 -0.569752 -0.218848 -0.218525 -0.453079 -0.452225 -0.585626 -0.585328 -0.165459 -0.164255 -0.212643 -0.212484 -0.212310 -0.212980 0.511409 0.513301 -0.324877 -0.325535 -0.451184 -0.451115 0.203623 0.204176 -0.524915 -0.526050 0.261545 0.261372 0.273950 0.273972 0.315352 0.314435 0.241443 0.241451 0.343335 0.342550 0.238367 0.242314 0.242771 0.238198 0.280430 0.289819 0.289931 0.279430</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        id="a29"
                        x3="-1.51508236"
                        y3="1.0683461"
                        z3="2.57910213"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.70277249"
                        y3="-0.66239293"
                        z3="2.0002896"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.76023134"
                        y3="0.38833922"
                        z3="-1.87800065"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.5852703"
                        y3="0.33383411"
                        z3="-2.23480172"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.60345349"
                        y3="-0.34548392"
                        z3="2.40897119"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.25455116"
                        y3="-1.15392842"
                        z3="-1.38513038"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.35829793"
                        y3="-1.28426268"
                        z3="1.08175732"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.68937713"
                        y3="-2.41901153"
                        z3="0.26887666"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.55897679"
                        y3="-3.69650892"
                        z3="-0.20081382"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.88025841"
                        y3="-1.51394552"
                        z3="-0.71512494"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.96433534"
                        y3="-2.97815934"
                        z3="-1.09793222"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.65965475"
                        y3="-1.61175314"
                        z3="-1.94314836"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.79586817"
                        y3="-2.99829216"
                        z3="-2.39201355"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.77576827"
                        y3="-2.10629256"
                        z3="1.5198345"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.73039926"
                        y3="-3.40092538"
                        z3="1.20045986"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.2605999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18N4O4S/c17-9-15(21)19-11-1-5-13(6-2-11)25(23,24)14-7-3-12(4-8-14)20-16(22)10-18/h1-8,19-20H,9-10,17-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,19,21,12,14,13,15,24,25,16,17,10,11,22,23,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:43SO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s1;s10;s11;s10;s11;s6;s7;s12s16;s13s17;s14s16;s15s17;s4s6;s5s7;s8s22;s9s23;s12;s13;s14;s15;s18;s19;s20;s21;s6;s7;s24;s24;s25;s25;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18N4O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.07385"
                        y3="2.5218"
                        z3="0.58645"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.04697"
                        y3="3.5685"
                        z3="-0.67544"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.15925"
                        y3="2.99897"
                        z3="2.15294"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.43414"
                        y3="-2.03066"
                        z3="1.68338"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.58111"
                        y3="-0.8827"
                        z3="-2.08136"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.8726"
                        y3="-1.08784"
                        z3="-0.41859"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.97111"
                        y3="-0.86632"
                        z3="0.20998"/>
                  <atom elementType="N"
                        id="a8"
                        x3="6.86956"
                        y3="-2.22532"
                        z3="-1.72629"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-6.95888"
                        y3="-2.42514"
                        z3="0.99333"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.53966"
                        y3="1.36614"
                        z3="0.28942"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.47445"
                        y3="1.4476"
                        z3="0.4403"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11135"
                        y3="0.70626"
                        z3="1.38851"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.08297"
                        y3="1.30513"
                        z3="-0.81667"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0482"
                        y3="1.26477"
                        z3="-1.01585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.99804"
                        y3="0.88172"
                        z3="1.6144"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.75503"
                        y3="-0.2715"
                        z3="-0.14046"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.79952"
                        y3="-0.07981"
                        z3="0.24737"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.22747"
                        y3="-0.12793"
                        z3="1.17503"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.25505"
                        y3="0.52867"
                        z3="-0.92002"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.16385"
                        y3="0.43365"
                        z3="-1.22767"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.16908"
                        y3="0.10849"
                        z3="1.51059"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.61723"
                        y3="-1.87686"
                        z3="0.43907"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.76144"
                        y3="-1.21161"
                        z3="-0.87107"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.7616"
                        y3="-2.61443"
                        z3="-0.30109"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.97101"
                        y3="-2.08322"
                        z3="-0.44793"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.70836"
                        y3="0.86337"
                        z3="2.39457"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.66394"
                        y3="1.8129"
                        z3="-1.69178"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.59797"
                        y3="1.84323"
                        z3="-1.82913"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.51508"
                        y3="1.06835"
                        z3="2.5791"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.70277"
                        y3="-0.66239"
                        z3="2.00029"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.76023"
                        y3="0.38834"
                        z3="-1.8780"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.58527"
                        y3="0.33383"
                        z3="-2.2348"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.60345"
                        y3="-0.34548"
                        z3="2.40897"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.25455"
                        y3="-1.15393"
                        z3="-1.38513"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.3583"
                        y3="-1.28426"
                        z3="1.08176"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.68938"
                        y3="-2.41901"
                        z3="0.26888"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.55898"
                        y3="-3.69651"
                        z3="-0.20081"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.88026"
                        y3="-1.51395"
                        z3="-0.71513"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.96434"
                        y3="-2.97816"
                        z3="-1.09793"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.65965"
                        y3="-1.61175"
                        z3="-1.94315"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.79587"
                        y3="-2.99829"
                        z3="-2.39201"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.77577"
                        y3="-2.10629"
                        z3="1.51984"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.7304"
                        y3="-3.40092"
                        z3="1.20046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C16H18N4O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.2605999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18N4O4S/c17-9-15(21)19-11-1-5-13(6-2-11)25(23,24)14-7-3-12(4-8-14)20-16(22)10-18/h1-8,19-20H,9-10,17-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,19,21,12,14,13,15,24,25,16,17,10,11,22,23,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:43SO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s1;s10;s11;s10;s11;s6;s7;s12s16;s13s17;s14s16;s15s17;s4s6;s5s7;s8s22;s9s23;s12;s13;s14;s15;s18;s19;s20;s21;s6;s7;s24;s24;s25;s25;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14808.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000268794-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000139 0.000038 0.115325 0.026383</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.568258e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2167.1182277566</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">684</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.073846"
                                 y3="2.521797"
                                 z3="0.586454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.046968"
                                 y3="3.568498"
                                 z3="-0.675443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.159249"
                                 y3="2.998969"
                                 z3="2.152936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.434135"
                                 y3="-2.030664"
                                 z3="1.683375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.581106"
                                 y3="-0.882704"
                                 z3="-2.081363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.872598"
                                 y3="-1.087835"
                                 z3="-0.418592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.971112"
                                 y3="-0.866317"
                                 z3="0.20998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.869562"
                                 y3="-2.225316"
                                 z3="-1.726289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.958881"
                                 y3="-2.425142"
                                 z3="0.993328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.539662"
                                 y3="1.366144"
                                 z3="0.289423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.474449"
                                 y3="1.447596"
                                 z3="0.440297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.111349"
                                 y3="0.706264"
                                 z3="1.388508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.082967"
                                 y3="1.305125"
                                 z3="-0.816673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.048197"
                                 y3="1.264773"
                                 z3="-1.015845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.998042"
                                 y3="0.881718"
                                 z3="1.614404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.755027"
                                 y3="-0.271501"
                                 z3="-0.140463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.799524"
                                 y3="-0.079812"
                                 z3="0.247372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.22747"
                                 y3="-0.127934"
                                 z3="1.175031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.255054"
                                 y3="0.528669"
                                 z3="-0.920017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.163847"
                                 y3="0.433645"
                                 z3="-1.227674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.169083"
                                 y3="0.108491"
                                 z3="1.510587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.617231"
                                 y3="-1.876857"
                                 z3="0.439065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.76144"
                                 y3="-1.21161"
                                 z3="-0.871072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.7616"
                                 y3="-2.614432"
                                 z3="-0.301087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.97101"
                                 y3="-2.083223"
                                 z3="-0.44793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.708357"
                                 y3="0.863365"
                                 z3="2.394572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.663939"
                                 y3="1.812901"
                                 z3="-1.691778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.597966"
                                 y3="1.843227"
                                 z3="-1.829128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.515082"
                                 y3="1.068346"
                                 z3="2.579102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.702772"
                                 y3="-0.662393"
                                 z3="2.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.760231"
                                 y3="0.388339"
                                 z3="-1.878001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.58527"
                                 y3="0.333834"
                                 z3="-2.234802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.603453"
                                 y3="-0.345484"
                                 z3="2.408971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.254551"
                                 y3="-1.153928"
                                 z3="-1.38513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.358298"
                                 y3="-1.284263"
                                 z3="1.081757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.689377"
                                 y3="-2.419012"
                                 z3="0.268877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.558977"
                                 y3="-3.696509"
                                 z3="-0.200814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.880258"
                                 y3="-1.513946"
                                 z3="-0.715125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.964335"
                                 y3="-2.978159"
                                 z3="-1.097932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.659655"
                                 y3="-1.611753"
                                 z3="-1.943148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.795868"
                                 y3="-2.998292"
                                 z3="-2.392014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.775768"
                                 y3="-2.106293"
                                 z3="1.519835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.730399"
                                 y3="-3.400925"
                                 z3="1.20046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.2605999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N4O4S/c17-9-15(21)19-11-1-5-13(6-2-11)25(23,24)14-7-3-12(4-8-14)20-16(22)10-18/h1-8,19-20H,9-10,17-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,19,21,12,14,13,15,24,25,16,17,10,11,22,23,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:43SO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s1;s10;s11;s10;s11;s6;s7;s12s16;s13s17;s14s16;s15s17;s4s6;s5s7;s8s22;s9s23;s12;s13;s14;s15;s18;s19;s20;s21;s6;s7;s24;s24;s25;s25;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.639722 0.000000 1.639772 2.887334 0.000000 7.117643 8.120111 7.303569 0.000000 7.119435 7.311978 8.120859 11.697290 0.000000 6.088315 6.710746 6.747620 2.371184 10.587106 0.000000 6.088731 6.755197 6.710895 10.573351 2.371205 9.866245 0.000000 8.606138 9.012233 9.347184 3.704612 12.527882 2.644201 12.074667 0.000000 8.607961 9.369655 9.024048 12.418479 3.705550 11.990238 2.644767 14.094754 0.000000 1.890073 2.830100 2.836254 5.352413 7.834748 4.199019 6.883340 6.735690 9.332447 0.000000 1.890102 2.838628 2.829993 7.834033 5.352915 6.888476 4.199273 9.370533 6.736686 3.018984 0.000000 2.844445 4.088269 3.106693 4.314931 8.587123 3.756181 7.350047 6.398180 9.603694 1.403658 3.782410 0.000000 2.846208 3.111178 4.088425 8.595612 4.315439 7.366452 3.756402 9.666395 6.400432 3.788220 1.403768 4.776374 0.000000 2.836465 3.070495 4.076363 5.441532 7.997078 3.724073 7.437398 5.994248 9.938798 1.404496 3.816125 2.469177 4.136159 0.000000 2.835359 4.079737 3.070289 7.982730 5.441528 7.430875 3.723866 9.972376 5.994246 3.808621 1.404598 4.119333 2.469134 4.841177 0.000000 4.677822 5.364839 5.374502 3.039810 9.555315 1.411638 8.753406 4.004069 10.986877 2.788284 5.535341 2.448562 6.084832 2.457580 6.124318 0.000000 4.678284 5.381194 5.364881 9.546119 3.040013 8.755873 1.411597 11.060195 4.004817 5.531678 2.788578 6.071122 2.448839 6.131840 2.457367 7.566928 0.000000 4.160870 5.215693 4.488630 2.957730 9.421507 2.483443 8.288141 5.107005 10.443751 2.421831 5.013000 1.409675 5.849896 2.851360 5.340264 1.424588 7.088125 0.000000 4.162162 4.494856 5.215639 9.424958 2.958245 8.302002 2.483492 10.523419 5.109229 5.015318 2.421866 5.844579 1.409735 5.354951 2.850967 7.098536 1.424603 6.844229 0.000000 4.147233 4.455019 5.199713 4.438607 8.884580 2.426797 8.362674 4.588138 10.750588 2.410210 5.032297 2.833105 5.334553 1.407239 5.909592 1.424343 7.136381 2.468281 6.426972 0.000000 4.146644 5.205128 4.454803 8.866860 4.438742 8.355930 2.426755 10.802704 4.587965 5.024461 2.410499 5.315562 2.833323 5.910995 1.407123 7.128370 1.424298 6.409710 2.468152 6.907228 0.000000 7.078065 7.869044 7.516688 1.267079 11.521443 1.382971 10.638923 2.525572 12.600255 5.212103 7.832236 4.457035 8.425849 4.972384 8.184347 2.526029 9.588607 3.051448 9.292529 3.759725 9.071333 0.000000 7.079073 7.524979 7.869445 11.512469 1.267085 10.644380 1.382939 12.700441 2.526363 7.829282 5.212423 8.412179 4.457362 8.194136 4.972200 9.590659 2.526064 9.282316 3.051711 9.082664 3.759692 11.473150 0.000000 8.479070 9.135373 9.006861 2.457852 12.590102 2.431591 11.873232 1.481306 13.782704 6.592596 9.213155 5.958740 9.687885 6.146160 9.624110 3.815050 10.874854 4.566363 10.516440 4.805535 10.455378 1.549652 12.614251 0.000000 8.479750 9.013641 9.134209 12.587011 2.457882 11.885399 2.431727 13.900210 1.481310 9.212674 6.593012 9.676931 5.959013 9.637308 6.146097 10.882313 3.815157 10.510288 4.566528 10.471769 4.805627 12.621139 1.549780 13.743665 0.000000 2.948103 4.416214 2.649326 4.771019 8.730351 4.661920 7.237372 7.291055 9.375435 2.170921 3.780314 1.095102 4.988124 3.450734 3.787663 3.450099 5.986385 2.185786 5.977790 3.927312 5.014049 5.158694 8.412361 6.700516 9.596542 0.000000 2.951740 2.653726 4.417307 8.749132 4.770981 7.263717 4.661790 9.440817 7.294327 3.793126 2.171428 4.996559 1.095093 3.812779 3.451024 6.009701 3.450129 5.992605 2.185524 5.042346 3.927545 8.436246 5.158560 9.618992 6.700145 5.382588 0.000000 2.935717 2.590974 4.388904 6.485438 7.683319 4.615620 7.392725 6.659831 9.970199 2.172387 3.840123 3.451004 3.855371 1.094873 5.070866 3.460719 6.094492 3.945343 5.109437 2.191039 6.073530 5.927750 8.025631 6.990619 9.526388 4.337275 3.264936 0.000000 2.933915 4.391221 2.590812 7.661449 6.485297 7.378194 4.615171 9.984331 6.659886 3.829200 2.172549 3.834008 3.451064 5.065490 1.094862 6.079907 3.460333 5.088644 3.944945 6.065209 2.190608 8.007738 5.927348 9.505883 6.990169 3.235217 4.337849 5.451972 0.000000 5.030616 6.198781 5.097590 2.229399 10.143906 2.720383 8.859066 5.134070 10.853207 3.423605 5.804244 2.186350 6.729129 3.943179 5.918823 2.176775 7.726355 1.092067 7.639252 3.451303 6.932277 2.752726 9.905436 4.296885 11.042742 2.541867 6.968503 5.037140 5.527792 0.000000 5.032428 5.104343 6.198884 10.152406 2.229909 8.878891 2.720305 10.947452 5.137272 5.808846 3.423643 6.726560 2.186350 5.937111 3.942794 7.741675 2.176676 7.643004 1.092076 6.954699 3.451130 9.921527 2.752922 11.054964 4.296839 6.956003 2.541357 5.552420 5.036752 8.475942 0.000000 5.007671 5.041253 6.171937 4.935713 9.248025 2.641396 8.979365 4.194569 11.367141 3.409089 5.830727 3.929316 5.923125 2.171427 6.803671 2.186665 7.801761 3.459510 6.968260 1.096297 7.726578 4.020645 9.571267 4.745587 10.975888 5.023376 5.480576 2.528283 7.051721 4.352273 7.354364 0.000000 5.006535 6.177252 5.040719 9.221948 4.935870 8.966027 2.641462 11.415699 4.193795 5.820119 3.409321 5.899702 3.929525 6.801723 2.171337 7.787960 2.186672 6.944886 3.459434 7.721954 1.096296 9.552311 4.020667 10.951112 4.745741 5.447646 5.023593 7.057386 2.527677 7.324505 4.352149 8.585094 0.000000 6.651150 7.065684 7.465023 3.196348 10.861389 1.041370 10.353322 1.967873 12.507636 4.791168 7.441744 4.586186 7.759462 4.033261 8.108093 2.139263 9.262562 3.422886 8.686820 2.629871 8.996471 1.995457 11.028130 2.362079 12.296596 5.561574 7.534030 4.748756 8.153623 3.756420 9.159029 2.392045 9.670213 0.000000 6.651286 7.473549 7.066599 10.834928 3.196282 10.342189 1.041435 12.581386 1.967560 7.431978 4.791535 7.736402 4.586585 8.108865 4.033176 9.250524 2.139317 8.663787 3.423077 8.995089 2.629890 11.010289 1.995330 12.270841 2.362016 7.501560 5.561763 8.163581 4.748381 9.128714 3.756539 9.674979 2.392130 10.896563 0.000000 9.083433 9.754406 9.466099 2.690304 13.564276 3.190437 12.755482 2.165711 14.666163 7.221276 9.947650 6.491172 10.514101 6.858841 10.322371 4.500941 11.724639 5.096937 11.396616 5.554974 11.217677 2.148647 13.552925 1.106263 14.681741 7.145990 10.451688 7.724869 10.110434 4.687912 11.982647 5.539879 11.679363 3.203834 13.122128 0.000000 9.019093 9.767899 9.556468 2.755082 12.602999 3.113917 11.879465 2.141949 13.629924 7.145930 9.560794 6.456915 10.003940 6.754682 9.873082 4.426789 10.980888 5.072141 10.709089 5.444219 10.584993 2.146500 12.586367 1.105442 13.628071 7.145418 10.009641 7.612602 9.778661 4.712603 11.224304 5.405895 11.014324 3.093356 12.226421 1.769297 0.000000 9.013828 9.416673 9.655353 13.538569 2.747940 12.763418 3.120637 14.801543 2.144301 9.901461 7.151232 10.449249 6.447174 10.314356 6.765085 11.715535 4.431200 11.352328 5.060313 11.226223 5.457221 13.551608 2.145953 14.688993 1.105532 10.356803 7.117892 10.116736 7.618112 11.927498 4.684612 11.712474 5.423683 13.156813 3.105128 15.626930 14.612310 0.000000 9.089701 9.601853 9.850871 12.741879 2.696552 12.006157 3.184878 13.868609 2.163152 9.649647 7.217500 10.105711 6.500260 9.961674 6.849780 11.097183 4.497364 10.824187 5.107667 10.688186 5.543980 12.722855 2.149213 13.753856 1.106100 10.107941 7.169457 9.853599 7.719400 11.346758 4.712547 11.115572 5.524932 12.357649 3.193694 14.727936 13.572060 1.769004 0.000000 9.001645 9.294895 9.710445 4.275523 13.261537 3.219697 12.834637 1.023589 14.932719 7.162860 9.923320 6.874361 10.232097 6.373598 10.589839 4.504672 11.766818 5.618632 11.169560 4.990776 11.495612 3.149082 13.469790 2.123260 14.714426 7.769168 9.935837 6.978106 10.574000 5.666473 11.593895 4.524487 12.140922 2.511078 13.368785 2.354911 2.931455 15.588666 14.711986 0.000000 9.193924 9.571677 10.033365 4.404477 12.560323 3.353089 12.238362 1.022796 14.176818 7.339353 9.807449 7.068295 9.991737 6.527476 10.413391 4.663859 11.302487 5.804845 10.753012 5.130834 11.143727 3.265243 12.774642 2.126146 13.933547 7.981639 9.757369 7.125681 10.503401 5.857986 11.097959 4.629872 11.757241 2.605984 12.756517 2.866054 2.311922 14.846007 13.820935 1.694137 0.000000 9.160069 9.910484 9.456691 13.211132 4.391166 12.836507 3.334570 15.001239 1.022829 10.017433 7.314516 10.280214 7.035981 10.691307 6.505326 11.793315 4.640722 11.184992 5.773453 11.561802 5.111448 13.438494 3.251832 14.659776 2.126092 9.976606 7.939080 10.708929 7.099054 11.578971 5.821771 12.211663 4.615108 13.384134 2.590716 15.518808 14.524956 2.314485 2.875983 15.826848 15.113927 0.000000 9.041758 9.900736 9.451619 12.250988 4.293329 11.941577 3.240429 13.960905 1.023357 9.588996 7.191037 9.750942 6.914793 10.185504 6.395904 11.024315 4.530805 10.481998 5.658282 10.885581 5.009506 12.464609 3.165948 13.598061 2.124011 9.530093 7.824196 10.297631 7.005324 10.816207 5.714660 11.496194 4.535858 12.464883 2.525274 14.483161 13.366318 2.924437 2.348630 14.837691 14.000996 1.694364 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18N4O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.001487"
                                 y3="2.549485"
                                 z3="-0.020566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.054887"
                                 y3="3.34239"
                                 z3="1.413594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.065583"
                                 y3="3.311592"
                                 z3="-1.471061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.503252"
                                 y3="-1.542598"
                                 z3="-1.930086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.52975"
                                 y3="-1.474005"
                                 z3="1.955111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.918955"
                                 y3="-1.025078"
                                 z3="0.308951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.928972"
                                 y3="-1.012764"
                                 z3="-0.291873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.956681"
                                 y3="-2.319553"
                                 z3="1.38775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.867727"
                                 y3="-2.4633"
                                 z3="-1.355813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.505258"
                                 y3="1.407344"
                                 z3="0.060445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.510436"
                                 y3="1.416777"
                                 z3="-0.080127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.094136"
                                 y3="0.981934"
                                 z3="-1.140598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.109401"
                                 y3="1.023706"
                                 z3="1.127061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.021582"
                                 y3="1.082201"
                                 z3="1.325475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.019587"
                                 y3="1.061791"
                                 z3="-1.340145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.774368"
                                 y3="-0.208299"
                                 z3="0.1844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.783781"
                                 y3="-0.1951"
                                 z3="-0.179759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.23762"
                                 y3="0.15956"
                                 z3="-1.082894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.255177"
                                 y3="0.203655"
                                 z3="1.081616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.16449"
                                 y3="0.263133"
                                 z3="1.382128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.164421"
                                 y3="0.244858"
                                 z3="-1.384523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.685774"
                                 y3="-1.616464"
                                 z3="-0.6784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.703681"
                                 y3="-1.578324"
                                 z3="0.704364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.856262"
                                 y3="-2.440756"
                                 z3="-0.08517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.885738"
                                 y3="-2.395354"
                                 z3="0.123829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.682573"
                                 y3="1.309737"
                                 z3="-2.10102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.703956"
                                 y3="1.373696"
                                 z3="2.082231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.555707"
                                 y3="1.484652"
                                 z3="2.23087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.546485"
                                 y3="1.439886"
                                 z3="-2.252254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.727075"
                                 y3="-0.196641"
                                 z3="-1.991831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.752017"
                                 y3="-0.128452"
                                 z3="1.995665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.592611"
                                 y3="-0.008001"
                                 z3="2.354273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.587038"
                                 y3="-0.048476"
                                 z3="-2.352621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.30638"
                                 y3="-1.256857"
                                 z3="1.247371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.305507"
                                 y3="-1.27411"
                                 z3="-1.227023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.775094"
                                 y3="-2.112732"
                                 z3="-0.606674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.688646"
                                 y3="-3.491468"
                                 z3="-0.385021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.812075"
                                 y3="-1.915589"
                                 z3="0.489789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.847532"
                                 y3="-3.394661"
                                 z3="0.596464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.727145"
                                 y3="-1.731387"
                                 z3="1.71666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.910644"
                                 y3="-3.20463"
                                 z3="1.898271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.696485"
                                 y3="-2.07917"
                                 z3="-1.816012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.608324"
                                 y3="-3.375695"
                                 z3="-1.739876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.2605999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N4O4S/c17-9-15(21)19-11-1-5-13(6-2-11)25(23,24)14-7-3-12(4-8-14)20-16(22)10-18/h1-8,19-20H,9-10,17-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,20,19,21,12,14,13,15,24,25,16,17,10,11,22,23,8,9,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:43SO1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s1;s10;s11;s10;s11;s6;s7;s12s16;s13s17;s14s16;s15s17;s4s6;s5s7;s8s22;s9s23;s12;s13;s14;s15;s18;s19;s20;s21;s6;s7;s24;s24;s25;s25;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3048416 0.0721645 0.0652459</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 92384 LenC2= 13490 LenP2D= 40728.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 294 RedAO= T EigKep= 5.89D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 253 254 254 254 254 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.04892131867</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1535.36375561211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.685165706564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.43161276590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.067857153789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.44391017643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012297410531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.73713996662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293229790193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.82473506929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087595102666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83669847723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011963407939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83851676584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001818288610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83883378323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317017395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83888657328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052790054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83889405173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007478450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83882535429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068697444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83882781952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002465225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83882485035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002969165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83882966568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004815327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83882974497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83882975126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83882975194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83882975198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1536.83882975205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1536.83882975</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.530396127267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.938711215934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.704358031159e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281956 IEndB=      281956 NGot=   402653184 MDV=   402474599</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474599 LenY=   402387722</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652456 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 5.86D+02 1.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 2.67D+02 3.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.24D+00 2.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.65D-03 4.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 1.99D-07 2.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 2.67D-11 4.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 6.18D-15 9.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 636 with 132 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 263.12 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">358.260 0.382 204.038 7.372 0.900 227.062</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">497.052 0.759 360.886 32.472 3.379 583.079</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5556.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 05:07:53 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-88.27677 -18.74447 -18.74437 -18.74337 -18.74326 -14.04101 -14.04093 -14.02020 -14.02020 -10.00864 -10.00852 -9.96893 -9.96890 -9.95519 -9.95518 -9.94419 -9.94413 -9.92771 -9.92770 -9.92510 -9.92508 -9.92452 -9.92449 -9.91368 -9.91366 -7.86869 -5.88855 -5.88661 -5.88580 -0.95675 -0.95665 -0.94775 -0.87308 -0.87299 -0.85714 -0.83578 -0.83575 -0.79219 -0.79052 -0.71631 -0.70333 -0.69528 -0.69504 -0.66408 -0.65262 -0.62776 -0.58811 -0.57824 -0.57612 -0.55522 -0.51870 -0.51641 -0.49990 -0.49881 -0.49078 -0.49053 -0.47894 -0.44952 -0.44945 -0.43870 -0.42172 -0.41820 -0.41696 -0.41278 -0.40276 -0.40240 -0.40124 -0.40097 -0.39090 -0.38930 -0.37182 -0.36972 -0.36599 -0.36062 -0.36061 -0.34960 -0.34899 -0.32811 -0.32433 -0.32198 -0.32159 -0.28287 -0.27755 -0.24699 -0.24678 -0.24371 -0.24260 -0.23347 -0.22090 -0.22035 -0.21974 -0.21310 -0.20342 -0.20256 -0.20197</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.07741 -0.06288 -0.05675 -0.05101 -0.04839 -0.01965 -0.01207 0.01743 0.02328 0.02495 0.02741 0.02781 0.08599 0.08600 0.08883 0.08989 0.09035 0.09354 0.09641 0.10028 0.10459 0.10903 0.12567 0.12598 0.14048 0.14335 0.15641 0.16025 0.16223 0.16250 0.16666 0.18124 0.18810 0.18911 0.19178 0.19381 0.19922 0.19937 0.22082 0.22215 0.22911 0.24997 0.25105 0.25873 0.26255 0.26942 0.27431 0.27548 0.28187 0.28742 0.29323 0.29524 0.29825 0.30169 0.31368 0.31429 0.32356 0.32361 0.32673 0.32981 0.33097 0.33637 0.34035 0.34723 0.35995 0.36290 0.37565 0.37895 0.38133 0.38237 0.38733 0.38940 0.39849 0.40261 0.42049 0.42506 0.42596 0.43184 0.43408 0.43776 0.45678 0.46478 0.46786 0.47020 0.47442 0.48276 0.49345 0.49637 0.50597 0.51070 0.51885 0.52043 0.52622 0.53509 0.55022 0.55630 0.56912 0.59026 0.60199 0.60295 0.61142 0.61541 0.62329 0.63535 0.63943 0.64980 0.65613 0.67760 0.68316 0.69771 0.70328 0.71125 0.72746 0.74087 0.75070 0.77780 0.77958 0.78371 0.79605 0.80072 0.80785 0.81230 0.81922 0.82702 0.83469 0.88009 0.88336 0.88364 0.90280 0.90610 0.90894 0.91571 0.92601 0.93132 0.93677 0.93732 0.94600 0.94755 0.95164 0.96062 0.99808 0.99855 1.03160 1.03331 1.04063 1.04552 1.06195 1.06204 1.08354 1.11572 1.13855 1.15068 1.17145 1.17323 1.20043 1.20328 1.27808 1.28553 1.34495 1.36173 1.38570 1.40353 1.43440 1.44191 1.46341 1.46401 1.47377 1.54163 1.68930 1.68961 5.08163 5.13329 5.19467 7.48648 22.26369 22.29561 22.40826 22.40868 22.52533 22.55259 22.56246 22.56368 22.57986 22.58216 22.61294 22.63340 22.70303 22.70978 22.75684 22.77706 31.43080 31.43117 31.50481 31.50526 41.45864 41.46600 41.54599 41.54605 191.74667</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">0.863689 -0.541589 -0.541269 -0.258060 -0.258061 -0.448136 -0.448039 -0.645856 -0.646017 -0.093597 -0.092477 -0.231913 -0.234461 -0.216551 -0.215368 0.497584 0.497551 -0.335089 -0.334494 -0.434440 -0.434553 0.184796 0.184743 -0.494589 -0.494678 0.273682 0.274125 0.279561 0.279324 0.313467 0.313494 0.236798 0.236778 0.368856 0.368780 0.252731 0.252239 0.253462 0.251939 0.303709 0.304068 0.304840 0.303020</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O O N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.863689 -0.541589 -0.541269 -0.258060 -0.258061 -0.079279 -0.079259 -0.038079 -0.038157 -0.093597 -0.092477 0.041769 0.039663 0.063010 0.063956 0.497584 0.497551 -0.021622 -0.020999 -0.197642 -0.197775 0.184796 0.184743 0.010380 0.010723</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.64661739e-02 -3.92648420e+00 3.04109185e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.58260168e+02 3.81895673e-01 2.04038305e+02 7.37232491e+00 8.99619157e-01 2.27062002e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.4391 -5.4006 -4.0966 0.0008 0.0009 0.0015 4.4760 12.3510 15.8039</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">-6.0716 12.1315 15.5487 27.8874 35.1401 49.9328 70.5594 76.4483 77.5927 84.8728 90.8751 141.5862 143.5447 154.6548 171.7581 183.9642 197.4992 251.0049 259.2262 277.3831 280.3749 296.0884 316.3161 338.0111 340.0703 358.6694 402.2891 413.0497 414.5224 420.5290 457.9723 511.5573 512.3721 517.1881 521.4361 531.2244 550.4434 569.7012 571.4437 618.6536 620.2909 666.0533 671.8287 727.0123 728.9737 734.0007 735.9798 783.3870 833.1749 835.3947 837.8122 839.2027 869.9816 873.2936 887.8517 888.1964 919.1659 927.3709 929.6957 942.0850 942.5010 966.7495 968.0148 989.1174 991.6909 996.1641 997.0718 1050.5980 1056.8929 1075.9774 1076.1386 1115.3461 1121.1198 1138.1941 1138.2798 1176.9746 1182.0684 1186.6440 1186.9768 1262.0636 1263.0224 1292.7137 1295.7578 1301.9995 1303.9387 1325.9293 1326.2697 1378.8566 1381.7245 1405.6932 1406.9937 1444.4593 1444.6654 1471.8447 1473.5382 1514.6389 1519.2933 1591.7220 1595.4183 1599.4557 1600.1111 1629.3208 1629.4982 1647.1052 1647.8006 3001.9922 3002.6979 3063.4256 3063.6604 3131.3365 3131.5370 3153.2458 3153.7421 3160.6746 3161.1138 3185.9811 3186.0293 3245.5700 3246.6691 3485.6064 3486.7537 3605.7510 3606.9512</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">2.4554 5.5133 3.7301 3.1555 2.6004 3.5132 3.7139 4.8929 4.9746 7.3768 5.9844 5.5819 5.2468 6.1584 7.5321 9.7690 5.6792 7.9207 3.5798 1.6685 1.4782 6.5243 5.8678 6.3004 6.7631 5.8166 6.5287 2.9831 3.0023 8.5561 7.6791 4.6485 3.4550 5.7985 4.8523 3.5148 4.9990 3.0397 3.1001 7.1231 7.1683 3.0363 2.9381 1.9242 1.9350 3.2238 2.8865 13.5737 1.3872 1.3932 4.2046 3.8810 1.4445 1.5016 1.4859 1.5143 10.5488 5.4060 6.4699 1.1648 1.1779 1.3424 1.3464 5.2085 4.6831 1.3621 1.3353 2.4143 2.4571 3.2574 3.2532 1.2978 1.3045 1.2933 1.2938 1.1475 1.1673 3.2139 3.1838 2.0279 2.0074 1.3460 1.3352 1.1844 1.1784 1.3195 1.3170 5.3070 5.3135 4.2337 4.2348 1.0870 1.0868 2.1760 2.1447 2.6022 2.6617 6.6195 6.8953 5.6232 5.7212 6.4874 6.4475 1.1250 1.1216 1.0602 1.0601 1.1033 1.1035 1.0893 1.0893 1.0906 1.0905 1.0955 1.0955 1.0956 1.0956 1.0765 1.0766 1.0465 1.0464 1.0985 1.0985</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0001 0.0005 0.0005 0.0014 0.0019 0.0052 0.0109 0.0168 0.0176 0.0313 0.0291 0.0659 0.0637 0.0868 0.1309 0.1948 0.1305 0.2940 0.1417 0.0756 0.0685 0.3370 0.3459 0.4241 0.4608 0.4409 0.6225 0.2999 0.3039 0.8915 0.9489 0.7167 0.5344 0.9138 0.7773 0.5844 0.8924 0.5813 0.5964 1.6063 1.6250 0.7936 0.7813 0.5992 0.6058 1.0233 0.9212 4.9079 0.5673 0.5728 1.7389 1.6104 0.6442 0.6747 0.6901 0.7038 5.2510 2.7393 3.2948 0.6091 0.6165 0.7392 0.7434 3.0023 2.7135 0.7964 0.7821 1.5701 1.6171 2.2219 2.2197 0.9512 0.9661 0.9871 0.9877 0.9365 0.9610 2.6664 2.6429 1.9031 1.8867 1.3253 1.3208 1.1830 1.1804 1.3667 1.3649 5.9448 5.9768 4.9289 4.9393 1.3362 1.3364 2.7774 2.7437 3.5173 3.6199 9.8812 10.3407 8.4758 8.6305 10.1469 10.0868 1.7982 1.7942 5.6296 5.6313 6.1003 6.1025 6.2932 6.2939 6.3892 6.3904 6.4482 6.4497 6.5523 6.5527 6.6812 6.6860 7.4910 7.4956 8.4144 8.4207</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">5.1818 1.7145 4.0970 1.1719 1.1188 0.0100 2.8077 1.5984 1.5988 2.5781 1.7516 9.5584 6.5345 0.6153 0.5563 0.5816 1.7349 6.0739 33.1006 28.6235 9.4933 25.4614 20.0298 1.2151 12.1034 1.8285 0.4670 0.0985 0.0458 7.1520 31.1582 1.0595 1.0999 5.5447 2.3556 55.1639 195.8466 20.9140 32.4505 0.0224 0.4352 19.4203 146.6414 137.2025 122.8925 1.7484 36.2189 89.5735 11.6226 7.7815 22.8281 19.7061 27.5409 48.8727 2.7212 1.8951 47.9692 2.6668 25.3560 53.2679 120.6059 19.9212 16.9767 0.2303 0.6673 3.1628 2.4772 69.2337 17.1591 49.8799 32.6588 0.2268 22.1196 1.0441 1.1597 52.0676 3.5165 14.9526 6.9723 5.8784 0.4684 4.0643 15.1424 3.6609 2.8171 17.8255 17.5063 41.9875 164.2327 7.4839 53.4379 27.9472 26.8866 0.6661 4.6893 1222.4746 414.2201 21.8737 68.4245 173.5629 78.0059 383.0002 0.5304 36.3940 32.6201 25.6132 24.2555 10.1339 10.1046 16.6797 5.5783 1.1335 2.5541 8.4958 4.6839 8.3629 1.8605 496.7819 235.1291 2.4932 2.5009 11.6071 11.6440</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
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                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
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                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.2605999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18N4O4S/c17-9-15(21)19-11-1-5-13(6-2-11)25(23,24)14-7-3-12(4-8-14)20-16(22)10-18/h1-8,19-20H,9-10,17-18H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
